3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

C12H16N2O4S — CID 1081456

IUPAC3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C12H16N2O4S/c1-13-5-7-14(8-6-13)19(17,18)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyVJVSNPXBBRHNRF-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.32
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 1081456) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID1081456
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C12H16N2O4S/c1-13-5-7-14(8-6-13)19(17,18)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyVJVSNPXBBRHNRF-UHFFFAOYSA-N
XLogP0.32
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (CID 1081456) is 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is CN1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is VJVSNPXBBRHNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-13-5-7-14(8-6-13)19(17,18)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16).
What are the key properties of 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 1081456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).